MnPSe_3 Monolayer: A Promising 2D Visible-Light Photo-hydrolytic Catalyst with High Carrier Mobility
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- 英文论文题名：MnPSe_3 Monolayer: A Promising 2D Visible-Light Photo-hydrolytic Catalyst with High Carrier Mobility
- 论文作者：Xu Zhang ; Zhen Zhou
- 英文论文作者：Xu Zhang ; Zhen Zhou ; Computational Centre for Molecular Science ; Institute of New Energy Material Chemistry ; Collaborative Innovation Center of Chemical Science and Engineering(Tianjin) ; School of Materials Science and Engineering ; National Institute for Advanced Materials ; Nankai University
- 年：2016
- 作者机构：Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Collaborative Innovation Center of Chemical Science and Engineering(Tianjin), School of Materials Science and Engineering, National Institute for Advanced Materials, Nankai University;
- 英文论文关键词：photo-hydrolytic catalyst ; MnPSe3 ; carrier mobility
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用
- 语种：英文
- 分类号：O643.36
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十八分会 ; 电子结构理论方法的发展与应用
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：15k
- 原文格式：D
- 会议级别：全国
摘要
In the present society, energy crisis and environment pollution are extraordinarily severe with the burning of fossil fuels. Hydrogen generation by photocatalytic water splitting would present a promising method to solve the issue. Recently, a series of two-dimensional MPS_3(M = Fe, Mn, Ni, Cd, Zn) and MPSe_3(M = Fe, Mn) nanosheets have been prepared in experiments.~([1]) Computations reveal that these 2D monolayers could also be obtained in experiments by exfoliating the corresponding bulk. By using hybrid density functional computations, we investigated the band gaps, band edge positions and optical absorption of these monolayers, and predicted that they are promising candidates for photo-hydrolytic catalysts. Moreover, via deformation potential theory, we calculated the carrier mobility, and disclosed that MnPSe_3 monolayer is the most promising photocatalyst for water splitting under visible light with high carrier mobility.~([2])
In the present society, energy crisis and environment pollution are extraordinarily severe with the burning of fossil fuels.Hydrogen generation by photocatalytic water splitting would present a promising method to solve the issue.Recently, a series of two-dimensional MPS_3(M = Fe, Mn, Ni, Cd, Zn) and MPSe_3(M = Fe, Mn) nanosheets have been prepared in experiments.~([1]) Computations reveal that these 2D monolayers could also be obtained in experiments by exfoliating the corresponding bulk.By using hybrid density functional computations, we investigated the band gaps, band edge positions and optical absorption of these monolayers, and predicted that they are promising candidates for photo-hydrolytic catalysts.Moreover, via deformation potential theory, we calculated the carrier mobility, and disclosed that MnPSe_3 monolayer is the most promising photocatalyst for water splitting under visible light with high carrier mobility.~([2])
In the present society, energy crisis and environment pollution are extraordinarily severe with the burning of fossil fuels.Hydrogen generation by photocatalytic water splitting would present a promising method to solve the issue.Recently, a series of two-dimensional MPS_3(M = Fe, Mn, Ni, Cd, Zn) and MPSe_3(M = Fe, Mn) nanosheets have been prepared in experiments.~([1]) Computations reveal that these 2D monolayers could also be obtained in experiments by exfoliating the corresponding bulk.By using hybrid density functional computations, we investigated the band gaps, band edge positions and optical absorption of these monolayers, and predicted that they are promising candidates for photo-hydrolytic catalysts.Moreover, via deformation potential theory, we calculated the carrier mobility, and disclosed that MnPSe_3 monolayer is the most promising photocatalyst for water splitting under visible light with high carrier mobility.~([2])
引文
[1]K.-Z.Du,X.-Z.Wang,Y.Liu,P.Hu,M.I.B.Utama,C.K.Gan,Q.Xiong,C.Kloc,ACSNano 2016,10,1738.
[2]X.Zhang,X.D.Zhao,D.H.Wu,Y.Jing,Z.Zhou,Adv.Sci.2016,DOI:10.1002/advs.201600062.
[2]X.Zhang,X.D.Zhao,D.H.Wu,Y.Jing,Z.Zhou,Adv.Sci.2016,DOI:10.1002/advs.201600062.